N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine

C14H25N5O2S — CID 97405574

IUPACN-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1nnc2n1CCCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C14H25N5O2S/c1-11(2)17(3)9-13-15-16-14-10-18(7-4-8-19(13)14)22(20,21)12-5-6-12/h11-12H,4-10H2,1-3H3
InChIKeyGTPPWKPDHYFJRU-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.82
Rot. Bonds5

About N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine

N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine (PubChem CID 97405574) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
PubChem CID97405574
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC NameN-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1nnc2n1CCCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C14H25N5O2S/c1-11(2)17(3)9-13-15-16-14-10-18(7-4-8-19(13)14)22(20,21)12-5-6-12/h11-12H,4-10H2,1-3H3
InChIKeyGTPPWKPDHYFJRU-UHFFFAOYSA-N
XLogP0.82
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine (CID 97405574) is N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine is CC(C)N(C)Cc1nnc2n1CCCN(S(=O)(=O)C1CC1)C2.
What is the InChIKey of N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
The InChIKey is GTPPWKPDHYFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-11(2)17(3)9-13-15-16-14-10-18(7-4-8-19(13)14)22(20,21)12-5-6-12/h11-12H,4-10H2,1-3H3.
What are the key properties of N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine has a molecular weight of 327.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 97405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).